Information card for entry 1549126

Structure parameters

• Chemical name: [1,4-Bis(4-methoxyphenyl)but-3-yn-2-yl](cyano)methylamine
• Formula: C20 H20 N2 O2
• Calculated formula: C20 H20 N2 O2
• SMILES: O(c1ccc(cc1)C#CC(N(C#N)C)Cc1ccc(OC)cc1)C
• Title of publication: [1,4-Bis(4-methoxyphenyl)but-3-yn-2-yl](cyano)methylamine
• Authors of publication: Yousufuddin, Muhammed; Morales, Ruth; Cassis, Waleed; Brown, Gary W.; Singh, Ravi P.; Lovely, Carl J.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 3
• Pages of publication: x180389
• a: 15.6203 ± 0.0019 Å
• b: 8.6349 ± 0.0011 Å
• c: 13.9758 ± 0.0017 Å
• α: 90°
• β: 108.948 ± 0.002°
• γ: 90°
• Cell volume: 1782.9 ± 0.4 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes